Published March 14, 2021 | Version ACO, D3.1, version 1
Dataset Open

Atomic coordinates of the structures of iCOMs adsorbed at the surface of a crystalline ice model

  • 1. Departament de Química, Universitat Autonoma de Barcelona, E-08193 Bellaterra, Catalonia, Spain
  • 2. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy
  • 3. Univ. Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, France

Contributors

Data curator:

  • 1. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy

Description

This dataset contains the atomic coordinates in the MOLDRAW format (.mol files) of the B3LYP-D3/A-VTZ* optimized structures of iCOMs adsorbed at the surface of  a periodic model of proton-ordered crystalline water icy grain using the  CRYSTAL17 computer code. Each file can be easily converted in input for the variety of quantum mechanical programs, like VASP, QE, etc.

Notes

This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (molecules binding energies)

Files

Atomic_coordinates_crystalline_model_iCOMs.zip

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Additional details

Related works

References
Journal article: 10.3847/1538-4357/abb953 (DOI)

References

  • Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11